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PUBCHEM-ZINC06025205

 MMsINC code: MMs03500195
Type: Neutral
Formula: C21H23N7O3
SMILES:   O=C1NC(=O)NC(C1)C(=O)N(Cc1nn(C)c(c1)C)Cc1[nH]c(nc1)-c1ccccc1
InChI:   InChI=1/C21H23N7O3/c1-13-8-15(26-27(13)2)11-28(20(30)17-9-18(29)25-21(31)24-17)12-16-10-22-19(23-16)14-6-4-3-5-7-14/h3-8,10,17H,9,11-12H2,1-2H3,(H,22,23)(H2,24,25,29,31)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.461 g/mol  logS: -3.86394  SlogP: 2.13752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882966  Sterimol/B1: 3.14452  Sterimol/B2: 4.54632  Sterimol/B3: 4.91681
  Sterimol/B4: 8.82886  Sterimol/L: 17.585 
 
 Surface and Volume Properties
  Accessible surface: 684.511  Positive charged surface: 441.237  Negative charged surface: 243.273  Volume: 389.125
  Hydrophobic surface: 474.975  Hydrophilic surface: 209.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.